2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

C26H23FN4O4S — CID 66717266

IUPAC2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(-c2ccc(F)cc2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C26H23FN4O4S/c27-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-26(28,36(34,35)22-3-2-14-29-16-22)23-4-1-5-24(31-23)30-17-25(32)33/h1-14,16H,15,17,28H2,(H,30,31)(H,32,33)
InChIKeyLBOFMCKUKYRSSA-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.61
Rot. Bonds9

About 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717266) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717266
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESNC(Cc1ccc(-c2ccc(F)cc2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C26H23FN4O4S/c27-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-26(28,36(34,35)22-3-2-14-29-16-22)23-4-1-5-24(31-23)30-17-25(32)33/h1-14,16H,15,17,28H2,(H,30,31)(H,32,33)
InChIKeyLBOFMCKUKYRSSA-UHFFFAOYSA-N
XLogP3.61
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 66717266) is 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is NC(Cc1ccc(-c2ccc(F)cc2)cc1)(c1cccc(NCC(=O)O)n1)S(=O)(=O)c1cccnc1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is LBOFMCKUKYRSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c27-21-12-10-20(11-13-21)19-8-6-18(7-9-19)15-26(28,36(34,35)22-3-2-14-29-16-22)23-4-1-5-24(31-23)30-17-25(32)33/h1-14,16H,15,17,28H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 506.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(4-fluorophenyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).